JGU Mainz. SUmmer semester 2011/2012

Ab initio molecular dynamics: basic theory and advanced methods

J.-Prof. Marialore Sulpizi and Dr. Davide Donadio

See also: link


  1. Basic principles of linear response theory

  2. Determination of phase diagrams by ab initio simulations

  3. Transition state theory and path sampling

  4. Feynman’s path integrals


  1. Mark E. Tuckermann “Statistical Mechanics: Theory and Molecular Simulations” - Oxford     University Press

  2. David Chandler “Introduction to Modern Statistical Mechanics” - Oxford University Press